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[ CAS No. 3674-06-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3674-06-4
Chemical Structure| 3674-06-4
Structure of 3674-06-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3674-06-4 ]

CAS No. :3674-06-4 MDL No. :MFCD00037911
Formula : C18H22N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :NHUCANAMPJGMQL-ZDUSSCGKSA-N
M.W : 362.38 Pubchem ID :107447
Synonyms :

Calculated chemistry of [ 3674-06-4 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.18
TPSA : 102.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.465 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0695 mg/ml ; 0.000192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0782 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 3674-06-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3674-06-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 3674-06-4 ]
  • Downstream synthetic route of [ 3674-06-4 ]

[ 3674-06-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 6066-82-6 ]
  • [ 13734-34-4 ]
  • [ 3674-06-4 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3372 - 3378
[2] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1990, vol. 39, # 4.1, p. 720 - 726[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1990, # 4, p. 811 - 818
[4] Tetrahedron, 2007, vol. 63, # 43, p. 10637 - 10645
[5] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 15, p. 2443 - 2449
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 24, p. 6080 - 6094
[7] Angewandte Chemie - International Edition, 2018, vol. 57, # 22, p. 6475 - 6479[8] Angew. Chem., 2018, vol. 130, p. 6585 - 6589,5
[9] Organic and Biomolecular Chemistry, 2016, vol. 14, # 46, p. 10894 - 10905
[10] Chemistry Letters, 1981, p. 1331 - 1332
[11] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 24, p. 2925 - 2930
[12] Journal of Medicinal Chemistry, 2003, vol. 46, # 21, p. 4543 - 4551
[13] Synlett, 2005, # 18, p. 2802 - 2804
[14] Chemistry - A European Journal, 2001, vol. 7, # 19, p. 4280 - 4295
[15] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 3, p. 1071 - 1078
[16] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 12, p. 3220 - 3224
[17] Chemistry - A European Journal, 2014, vol. 20, # 6, p. 1530 - 1538
[18] Chinese Chemical Letters, 2016, vol. 27, # 3, p. 357 - 360
[19] Research on Chemical Intermediates, 2017, vol. 43, # 10, p. 5305 - 5320
[20] Journal of Molecular Biology, 2018, vol. 430, # 6, p. 842 - 852
[21] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 8, p. 803 - 808
  • 2
  • [ 13734-34-4 ]
  • [ 96935-01-2 ]
  • [ 3674-06-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 14, p. 3083 - 3099
[2] Synthesis, 1991, # 9, p. 689 - 691
  • 3
  • [ 2899-60-7 ]
  • [ 3674-06-4 ]
Reference: [1] Patent: US2005/171008, 2005, A1,
  • 4
  • [ 13734-34-4 ]
  • [ 90704-86-2 ]
  • [ 3674-06-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, p. 1067 - 1070[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 5, p. 1163 - 1165
  • 5
  • [ 13734-34-4 ]
  • [ 107960-02-1 ]
  • [ 3674-06-4 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2364 - 2367
  • 6
  • [ 24424-99-5 ]
  • [ 3674-06-4 ]
Reference: [1] Chemistry - A European Journal, 2001, vol. 7, # 19, p. 4280 - 4295
[2] Chemistry - A European Journal, 2014, vol. 20, # 6, p. 1530 - 1538
  • 7
  • [ 74124-79-1 ]
  • [ 13734-34-4 ]
  • [ 3674-06-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 20, p. 5559 - 5562
  • 8
  • [ 63-91-2 ]
  • [ 3674-06-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 6, p. 1530 - 1538
  • 9
  • [ 63-91-2 ]
  • [ 3674-06-4 ]
  • [ 13122-90-2 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 50, p. 16934 - 16937
[2] Research on Chemical Intermediates, 2017, vol. 43, # 10, p. 5305 - 5320
[3] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 86, p. 12222 - 12225
  • 10
  • [ 3674-06-4 ]
  • [ 13122-90-2 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 20, p. 3433 - 3436
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